Molecule card · MolClass #31366
26728424
26728424: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26728424Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31366
- InChIKey
- GFQMRGSWTAMLNL-UHFFFAOYSA-N
- Canonical SMILES
- N=C(CN1CCSCC1)NOCc2c(F)cccc2Cl
- Standard InChI
- InChI=1S/C13H17ClFN3OS/c14-11-2-1-3-12(15)10(11)9-19-17-13(16)8-18-4-6-20-7-5-18/h1-3H,4-9H2,(H2,16,17)
- Stored Murcko scaffold
- O(N[CH]CN1CCSCC1)Cc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.811 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.42
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 26728424